methyl({[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}){[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}amine

• ChemBase编号: 587000
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: n1c(occ1CN(Cc1c(CN2CCCC2)cccc1)C)C(C)C
• Canonical SMILES: CN(Cc1ccccc1CN1CCCC1)Cc1coc(n1)C(C)C
• InChI: InChI=1S/C20H29N3O/c1-16(2)20-21-19(15-24-20)14-22(3)12-17-8-4-5-9-18(17)13-23-10-6-7-11-23/h4-5,8-9,15-16H,6-7,10-14H2,1-3H3
• InChIKey: TYWFEBYUEZSHDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}){[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}amine
• IUPAC传统名: [(2-isopropyl-1,3-oxazol-4-yl)methyl](methyl){[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}amine
• 别名: 1-(2-isopropyl-1,3-oxazol-4-yl)-N-methyl-N-[2-(pyrrolidin-1-ylmethyl)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.8047226
• LogD (pH = 7.4): 1.4447527
• Log P: 3.37626
• 摩尔折射率: 99.1263 cm^3
• 极化性: 38.41053 Å^3
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.82
• LOG S: -2.99
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 7